tripropyl[3-(tripropylphosphaniumyl)propyl]phosphanium difluoride

• ChemBase ID: 157492
• Molecular Formular: C21H48F2P2
• Molecular Mass: 400.5501484
• Monoisotopic Mass: 400.31993124
• SMILES: CCC[P+](CCC)(CCC)CCC[P+](CCC)(CCC)CCC.[F-].[F-]
• Canonical SMILES: CCC[P+](CCC)(CCC)CCC[P+](CCC)(CCC)CCC.[F-].[F-]
• InChI: InChI=1S/C21H48P2.2FH/c1-7-14-22(15-8-2,16-9-3)20-13-21-23(17-10-4,18-11-5)19-12-6;;/h7-21H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: VTIOFIDOTGQIGA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tripropyl[3-(tripropylphosphaniumyl)propyl]phosphanium difluoride
• IUPAC Traditional name: tripropyl[3-(tripropylphosphaniumyl)propyl]phosphanium difluoride
• Synonyms: 1,3-Propanediyl-bis(tripropylphosphonium) difluoride solution; 1,3-丙二基-双(三丙基磷)二氟化物 溶液

Database IDs

• CAS Number: 1204424-34-9
• MDL Number: MFCD16875517
• PubChem SID: 162251629
• PubChem CID: 71312523

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7175837
• LogD (pH = 7.4): 5.7175837
• Log P: 5.7175837
• Molar Refractivity: 113.7184 cm^3
• Polarizability: 45.640717 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Concentration: 0.0025 M in methanol: water (1:1)
• Suitability: suitable for LC-MS
• Antion Traces: bromide (Br-): ≤25 mg/L; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C21H48F2P2